Information card for entry 7224907

Structure parameters

• Formula: C57 H77 Cl3 N34 O35
• Calculated formula: C57 H77 Cl3 N34 O34.869
• Title of publication: Host‒guest complexes of cucurbit[6]uril with the trypanocide drug diminazene and its degradation product 4-aminobenzamidine
• Authors of publication: Danylyuk, Oksana; Butkiewicz, Helena; Sashuk, Volodymyr
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4905
• a: 12.6658 ± 0.0006 Å
• b: 15.8879 ± 0.0007 Å
• c: 22.143 ± 0.001 Å
• α: 89.449 ± 0.004°
• β: 93.013 ± 0.004°
• γ: 107.919 ± 0.004°
• Cell volume: 4233.8 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1208
• Residual factor for significantly intense reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.2891
• Weighted residual factors for all reflections included in the refinement: 0.3125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No